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ENAMINE-ZINC03448616

 MMsINC code: MMs01448975
Type: Neutral
Formula: C23H23N3O5
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OC(C(=O)NC(=O)NCC)C)=O
InChI:   InChI=1/C23H23N3O5/c1-4-24-23(29)26-21(27)14(2)31-22(28)18-13-20(15-9-11-16(30-3)12-10-15)25-19-8-6-5-7-17(18)19/h5-14H,4H2,1-3H3,(H2,24,26,27,29)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.453 g/mol  logS: -5.85623  SlogP: 3.3014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349755  Sterimol/B1: 2.68779  Sterimol/B2: 4.95006  Sterimol/B3: 6.88954
  Sterimol/B4: 9.15496  Sterimol/L: 19.3015 
 
 Surface and Volume Properties
  Accessible surface: 725.775  Positive charged surface: 463.736  Negative charged surface: 253.146  Volume: 397.125
  Hydrophobic surface: 535.459  Hydrophilic surface: 190.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.